4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine

C11H13BrN4O — CID 54773332

IUPAC4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESBrc1ccc(-c2n[nH]c(C3CCNCC3)n2)o1
InChIInChI=1S/C11H13BrN4O/c12-9-2-1-8(17-9)11-14-10(15-16-11)7-3-5-13-6-4-7/h1-2,7,13H,3-6H2,(H,14,15,16)
InChIKeyNFPAAYIQXWUDEW-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.29
Rot. Bonds2

About 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine

4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 54773332) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID54773332
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESBrc1ccc(-c2n[nH]c(C3CCNCC3)n2)o1
InChIInChI=1S/C11H13BrN4O/c12-9-2-1-8(17-9)11-14-10(15-16-11)7-3-5-13-6-4-7/h1-2,7,13H,3-6H2,(H,14,15,16)
InChIKeyNFPAAYIQXWUDEW-UHFFFAOYSA-N
XLogP2.29
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine (CID 54773332) is 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine is Brc1ccc(-c2n[nH]c(C3CCNCC3)n2)o1.
What is the InChIKey of 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is NFPAAYIQXWUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c12-9-2-1-8(17-9)11-14-10(15-16-11)7-3-5-13-6-4-7/h1-2,7,13H,3-6H2,(H,14,15,16).
What are the key properties of 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine?
4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 297.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 54773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).